reorder to use else for nonwater

karolamik13 · Oct 7, 2024 · 1b7c3cf · 1b7c3cf
1 parent 7d5a566
commit 1b7c3cf
Showing 1 changed file with 3 additions and 4 deletions.
diff --git a/prody/proteins/waterbridges.py b/prody/proteins/waterbridges.py
@@ -1334,13 +1334,12 @@ def findClusterCenters(file_pattern, **kwargs):
     removeResid = []
     removeCoords = []
     for ii in range(len(coords_all)):
-        if 'water' not in selection.split():
-            sel = coords_all.select(str(selection)+' within '+str(distC)+' of center',
-                                    center=coords_all.getCoords()[ii])
-
         if 'water' in selection.split() or np.any([water in selection.split() for water in DEFAULTS['water']]):
             sel = coords_all.select('water within '+str(distC)+' of center', 
                                     center=coords_all.getCoords()[ii])
+        else:
+            sel = coords_all.select(str(selection)+' within '+str(distC)+' of center',
+                                    center=coords_all.getCoords()[ii])
 
         if sel is not None and len(sel) <= int(numC):
             removeResid.append(coords_all.getResnums()[ii])